GENERAL INFO

Title: /2c-pph3/2c-pph3-02-ts-rxt-c1 2c-pph3-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2097
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H26BO4PPd
Calculation type: Geometry optimization TS
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1874.90678838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5352 5.1762 -2.2646 6.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8359 -215.1388 -211.4078 -7.8796 -4.1308 2.4642

JOB |

Energies

Energy Value Units
SCF Done: -1874.90678838 Eh
Zero-point correction 0.463429 Eh
Thermal correction to Energy 0.496461 Eh
Thermal correction to Enthalpy 0.497405 Eh
Thermal correction to Gibbs Free Energy 0.398169 Eh
Sum of electronic and zero-point Energies -1874.443359 Eh
Sum of electronic and thermal Energies -1874.410327 Eh
Sum of electronic and thermal Enthalpies -1874.409383 Eh
Sum of electronic and thermal Free Energies -1874.508619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5352 5.1762 -2.2646 6.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8359 -215.1387 -211.4079 -7.8797 -4.1308 2.4642

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